(5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C37H42F6N4O — CID 56598782

IUPAC(5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(C5CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C37H42F6N4O/c1-35(2)17-27-30(28(48)18-35)29(22-9-13-36(39,40)14-10-22)31(32(38)23-5-7-26(8-6-23)37(41,42)43)33(46-27)24-11-15-47(16-12-24)34-44-19-25(20-45-34)21-3-4-21/h5-8,19-22,24,28,32,48H,3-4,9-18H2,1-2H3/t28-,32-/m0/s1
InChIKeyKXTXKQGJYKAOIS-IUDBTDONSA-N
MW672.76 g/mol
LogP9.51
Rot. Bonds6

About (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

(5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 56598782) has the molecular formula C37H42F6N4O and a molecular weight of 672.76 g/mol. Its IUPAC name is (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID56598782
Molecular FormulaC37H42F6N4O
Molecular Weight672.76 g/mol
Exact Mass672.33
IUPAC Name(5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC1(C)Cc2nc(C3CCN(c4ncc(C5CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1
InChIInChI=1S/C37H42F6N4O/c1-35(2)17-27-30(28(48)18-35)29(22-9-13-36(39,40)14-10-22)31(32(38)23-5-7-26(8-6-23)37(41,42)43)33(46-27)24-11-15-47(16-12-24)34-44-19-25(20-45-34)21-3-4-21/h5-8,19-22,24,28,32,48H,3-4,9-18H2,1-2H3/t28-,32-/m0/s1
InChIKeyKXTXKQGJYKAOIS-IUDBTDONSA-N
XLogP9.51
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 56598782) is (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC1(C)Cc2nc(C3CCN(c4ncc(C5CC5)cn4)CC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCC(F)(F)CC3)c2[C@@H](O)C1.
What is the InChIKey of (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is KXTXKQGJYKAOIS-IUDBTDONSA-N. The full InChI is InChI=1S/C37H42F6N4O/c1-35(2)17-27-30(28(48)18-35)29(22-9-13-36(39,40)14-10-22)31(32(38)23-5-7-26(8-6-23)37(41,42)43)33(46-27)24-11-15-47(16-12-24)34-44-19-25(20-45-34)21-3-4-21/h5-8,19-22,24,28,32,48H,3-4,9-18H2,1-2H3/t28-,32-/m0/s1.
What are the key properties of (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 672.76 g/mol, XLogP of 9.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 56598782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).